1-{4-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 533906
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(N(CC2)C(C)C)CC)cc1
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C19H26N4O3/c1-4-15-11-21(9-10-22(15)13(2)3)18(25)14-5-7-16(8-6-14)23-12-17(24)20-19(23)26/h5-8,13,15H,4,9-12H2,1-3H3,(H,20,24,26)
• InChIKey: SWSBLXNNUBGWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-[4-(3-ethyl-4-isopropylpiperazine-1-carbonyl)phenyl]imidazolidine-2,4-dione
• 别名: 1-{4-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]phenyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.098183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1448587
• LogD (pH = 7.4): 0.60605216
• Log P: 0.98459625
• 摩尔折射率: 98.7525 cm^3
• 极化性: 37.752357 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.36
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4